(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide

C33H41N3O6S — CID 70300449

IUPAC(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)CC(C)CC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C33H41N3O6S/c1-5-22(3)18-29(37)36-21-32(42-4,26-14-12-24(13-15-26)23-10-8-7-9-11-23)20-28(36)30(38)34-33(19-25(33)6-2)31(39)35-43(40,41)27-16-17-27/h6-15,22,25,27-28H,2,5,16-21H2,1,3-4H3,(H,34,38)(H,35,39)/t22?,25-,28+,32+,33-/m1/s1
InChIKeyLHCJLMUVJYKQRA-VRSZUGEFSA-N
MW607.77 g/mol
LogP3.90
Rot. Bonds12

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide (PubChem CID 70300449) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
PubChem CID70300449
Molecular FormulaC33H41N3O6S
Molecular Weight607.77 g/mol
Exact Mass607.27
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)CC(C)CC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C33H41N3O6S/c1-5-22(3)18-29(37)36-21-32(42-4,26-14-12-24(13-15-26)23-10-8-7-9-11-23)20-28(36)30(38)34-33(19-25(33)6-2)31(39)35-43(40,41)27-16-17-27/h6-15,22,25,27-28H,2,5,16-21H2,1,3-4H3,(H,34,38)(H,35,39)/t22?,25-,28+,32+,33-/m1/s1
InChIKeyLHCJLMUVJYKQRA-VRSZUGEFSA-N
XLogP3.90
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.77
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 157104773
(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 143680850
bis((2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carboxamide);(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2S)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-[(2R)-2-(3-methoxyanilino)-3,3-dimethylbutanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 162167612
2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59266558
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71714402
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143680870
[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]azanium
CID 143680812
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(2-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71714253
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[20.2.2.12,5.016,21]heptacosa-1(25),16,18,20,22(26),23-hexaene-4-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 160600558
1-(2-cyclopentylacetyl)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
CID 25141983
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71714254
(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59271655

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide (CID 70300449) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)CC(C)CC)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is LHCJLMUVJYKQRA-VRSZUGEFSA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-5-22(3)18-29(37)36-21-32(42-4,26-14-12-24(13-15-26)23-10-8-7-9-11-23)20-28(36)30(38)34-33(19-25(33)6-2)31(39)35-43(40,41)27-16-17-27/h6-15,22,25,27-28H,2,5,16-21H2,1,3-4H3,(H,34,38)(H,35,39)/t22?,25-,28+,32+,33-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 607.77 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-methoxy-1-(3-methylpentanoyl)-4-(4-phenylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70300449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).